REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1oax_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNGGGTKY NLKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARMW DATA SEQUENCE YYGTYYFDYW GQGTTLTVSS AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.563 176.600 -0.062 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.702 29.700 0.004 0.000 0.812 2 V N 3.321 123.104 119.914 -0.218 0.000 2.572 2 V HA 0.181 4.301 4.120 0.000 0.000 0.291 2 V C -0.166 175.762 176.094 -0.277 0.000 1.039 2 V CA 0.893 62.945 62.300 -0.413 0.000 1.055 2 V CB 1.045 32.118 31.823 -1.249 0.000 0.969 2 V HN 0.203 nan 8.190 nan 0.000 0.482 3 Q N 4.873 124.625 119.800 -0.081 0.000 2.309 3 Q HA 0.606 4.946 4.340 0.000 0.000 0.273 3 Q C -1.585 174.458 176.000 0.072 0.000 1.040 3 Q CA -0.705 55.112 55.803 0.023 0.000 0.834 3 Q CB 2.871 31.631 28.738 0.035 0.000 1.345 3 Q HN 0.595 nan 8.270 nan 0.000 0.414 4 L N 2.229 123.510 121.223 0.098 0.000 2.342 4 L HA 0.422 4.762 4.340 0.000 0.000 0.276 4 L C -0.514 176.402 176.870 0.076 0.000 0.997 4 L CA -0.660 54.234 54.840 0.090 0.000 0.838 4 L CB 1.521 43.635 42.059 0.091 0.000 1.224 4 L HN 0.403 nan 8.230 nan 0.000 0.416 5 Q N 4.162 123.993 119.800 0.052 0.000 2.372 5 Q HA 0.359 4.699 4.340 0.000 0.000 0.259 5 Q C -0.877 175.154 176.000 0.051 0.000 0.993 5 Q CA -0.332 55.502 55.803 0.052 0.000 0.854 5 Q CB 2.539 31.300 28.738 0.038 0.000 1.231 5 Q HN 0.597 nan 8.270 nan 0.000 0.462 6 Q N 0.689 120.530 119.800 0.068 0.000 2.205 6 Q HA 0.371 4.711 4.340 0.000 0.000 0.249 6 Q C 0.245 176.303 176.000 0.095 0.000 0.948 6 Q CA -0.546 55.313 55.803 0.093 0.000 0.895 6 Q CB 1.251 30.048 28.738 0.098 0.000 1.249 6 Q HN 0.627 nan 8.270 nan 0.000 0.458 7 S N 0.155 115.926 115.700 0.119 0.000 2.596 7 S HA 0.333 4.803 4.470 0.000 0.000 0.260 7 S C 0.573 175.221 174.600 0.081 0.000 1.336 7 S CA -0.468 57.791 58.200 0.097 0.000 0.993 7 S CB 0.443 63.709 63.200 0.110 0.000 0.923 7 S HN 0.708 nan 8.310 nan 0.000 0.567 8 G N -0.275 108.564 108.800 0.065 0.000 2.634 8 G HA2 0.508 4.469 3.960 0.000 0.000 0.255 8 G HA3 0.508 4.469 3.960 0.000 0.000 0.255 8 G C 0.278 175.211 174.900 0.055 0.000 1.205 8 G CA -0.536 44.597 45.100 0.054 0.000 0.884 8 G HN 1.285 nan 8.290 nan 0.000 0.549 9 A N 0.084 122.932 122.820 0.048 0.000 2.587 9 A HA 0.395 4.715 4.320 0.000 0.000 0.233 9 A C 0.403 178.015 177.584 0.046 0.000 1.049 9 A CA 0.507 52.572 52.037 0.047 0.000 0.754 9 A CB 0.132 19.155 19.000 0.039 0.000 0.977 9 A HN 0.563 nan 8.150 nan 0.000 0.509 10 E N 0.784 121.014 120.200 0.051 0.000 2.266 10 E HA 0.493 4.843 4.350 0.000 0.000 0.268 10 E C -1.432 175.192 176.600 0.041 0.000 0.879 10 E CA -0.631 55.795 56.400 0.044 0.000 0.762 10 E CB 2.198 31.925 29.700 0.045 0.000 1.199 10 E HN 0.525 nan 8.360 nan 0.000 0.422 11 L N 3.221 124.462 121.223 0.030 0.000 2.471 11 L HA 0.379 4.719 4.340 0.000 0.000 0.263 11 L C -1.092 175.790 176.870 0.020 0.000 0.985 11 L CA -0.714 54.142 54.840 0.027 0.000 0.868 11 L CB 1.201 43.274 42.059 0.023 0.000 1.203 11 L HN 0.399 nan 8.230 nan 0.000 0.429 12 V N 1.645 121.571 119.914 0.020 0.000 2.962 12 V HA 0.611 4.731 4.120 0.000 0.000 0.313 12 V C -0.452 175.649 176.094 0.012 0.000 1.099 12 V CA -1.053 61.255 62.300 0.012 0.000 0.971 12 V CB 2.240 34.067 31.823 0.007 0.000 1.028 12 V HN 0.658 nan 8.190 nan 0.000 0.430 13 K N 2.520 122.923 120.400 0.005 0.000 2.118 13 K HA 0.528 4.848 4.320 0.000 0.000 0.264 13 K C -2.666 173.935 176.600 0.003 0.000 1.000 13 K CA -1.680 54.609 56.287 0.004 0.000 0.929 13 K CB 0.726 33.226 32.500 0.000 0.000 1.021 13 K HN 0.525 nan 8.250 nan 0.000 0.463 14 P HA -0.064 nan 4.420 nan 0.000 0.265 14 P C 0.577 177.874 177.300 -0.005 0.000 1.193 14 P CA 0.884 63.985 63.100 0.002 0.000 0.765 14 P CB 0.541 32.242 31.700 0.003 0.000 0.823 15 G N 1.305 110.100 108.800 -0.009 0.000 2.241 15 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 15 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 15 G C 0.516 175.404 174.900 -0.020 0.000 0.998 15 G CA 0.114 45.205 45.100 -0.015 0.000 0.621 15 G HN 0.848 nan 8.290 nan 0.000 0.519 16 A N -0.188 122.622 122.820 -0.018 0.000 2.250 16 A HA 0.863 5.183 4.320 0.000 0.000 0.283 16 A C 0.701 178.267 177.584 -0.031 0.000 1.206 16 A CA 0.979 53.002 52.037 -0.023 0.000 0.840 16 A CB 0.761 19.751 19.000 -0.018 0.000 1.220 16 A HN 1.036 nan 8.150 nan 0.000 0.505 17 S N -2.303 113.374 115.700 -0.039 0.000 2.648 17 S HA 0.683 5.153 4.470 0.000 0.000 0.305 17 S C -1.177 173.390 174.600 -0.055 0.000 1.094 17 S CA -0.425 57.743 58.200 -0.053 0.000 0.983 17 S CB 1.671 64.834 63.200 -0.062 0.000 1.101 17 S HN 1.174 nan 8.310 nan 0.000 0.514 18 V N 2.017 121.887 119.914 -0.075 0.000 2.851 18 V HA 0.559 4.679 4.120 0.000 0.000 0.307 18 V C -1.492 174.537 176.094 -0.107 0.000 1.129 18 V CA -0.645 61.610 62.300 -0.075 0.000 0.932 18 V CB 2.043 33.829 31.823 -0.061 0.000 1.024 18 V HN 0.784 nan 8.190 nan 0.000 0.426 19 K N 6.627 126.977 120.400 -0.083 0.000 2.425 19 K HA 0.581 4.901 4.320 0.000 0.000 0.259 19 K C -1.372 175.218 176.600 -0.018 0.000 0.978 19 K CA -0.548 55.689 56.287 -0.082 0.000 0.883 19 K CB 1.087 33.534 32.500 -0.089 0.000 1.110 19 K HN 0.681 nan 8.250 nan 0.000 0.436 20 L N 2.860 124.045 121.223 -0.063 0.000 2.325 20 L HA 0.365 4.706 4.340 0.000 0.000 0.279 20 L C 0.407 177.383 176.870 0.177 0.000 1.054 20 L CA -0.652 54.205 54.840 0.028 0.000 0.804 20 L CB 1.641 43.668 42.059 -0.054 0.000 1.200 20 L HN 0.653 nan 8.230 nan 0.000 0.436 21 S N 0.808 116.671 115.700 0.272 0.000 2.607 21 S HA 0.591 5.061 4.470 0.000 0.000 0.303 21 S C -0.740 174.001 174.600 0.235 0.000 1.086 21 S CA -0.802 57.525 58.200 0.211 0.000 0.995 21 S CB 1.978 65.286 63.200 0.180 0.000 1.084 21 S HN 0.722 nan 8.310 nan 0.000 0.507 22 c N 2.978 121.635 118.600 0.094 0.000 2.789 22 c HA 0.554 5.124 4.570 0.000 0.000 0.324 22 c C -0.354 173.713 174.090 -0.037 0.000 1.042 22 c CA -0.604 55.750 56.329 0.041 0.000 1.396 22 c CB -0.711 41.765 42.510 -0.057 0.000 1.870 22 c HN 1.083 nan 8.230 nan 0.000 0.470 23 K N 4.124 124.497 120.400 -0.045 0.000 2.349 23 K HA 0.598 4.918 4.320 0.000 0.000 0.289 23 K C 0.272 176.851 176.600 -0.035 0.000 1.064 23 K CA 0.135 56.372 56.287 -0.084 0.000 0.947 23 K CB 0.678 33.140 32.500 -0.064 0.000 1.007 23 K HN 0.833 nan 8.250 nan 0.000 0.478 24 A N 3.225 126.010 122.820 -0.057 0.000 2.295 24 A HA 0.647 4.968 4.320 0.000 0.000 0.318 24 A C -0.859 176.658 177.584 -0.111 0.000 1.134 24 A CA -0.455 51.604 52.037 0.035 0.000 0.827 24 A CB 0.888 20.033 19.000 0.242 0.000 1.136 24 A HN 0.835 nan 8.150 nan 0.000 0.493 25 S N -0.820 114.845 115.700 -0.059 0.000 2.567 25 S HA 0.650 5.120 4.470 0.000 0.000 0.270 25 S C 0.203 174.804 174.600 0.002 0.000 1.152 25 S CA 0.034 58.175 58.200 -0.098 0.000 0.835 25 S CB 0.864 64.029 63.200 -0.057 0.000 1.115 25 S HN 2.604 nan 8.310 nan 0.000 0.459 26 G N 0.170 108.962 108.800 -0.013 0.000 2.137 26 G HA2 -0.024 3.936 3.960 0.000 0.000 0.237 26 G HA3 -0.024 3.936 3.960 0.000 0.000 0.237 26 G C -0.318 174.677 174.900 0.157 0.000 1.002 26 G CA 1.103 46.232 45.100 0.047 0.000 0.702 26 G HN 2.242 nan 8.290 nan 0.000 0.515 27 Y N -3.599 116.693 120.300 -0.013 0.000 2.814 27 Y HA 0.628 5.178 4.550 0.000 0.000 0.348 27 Y C -0.214 175.760 175.900 0.122 0.000 1.245 27 Y CA -0.848 57.273 58.100 0.034 0.000 1.086 27 Y CB 0.187 38.613 38.460 -0.057 0.000 1.373 27 Y HN 0.212 nan 8.280 nan 0.000 0.451 28 T N 3.828 118.550 114.554 0.281 0.000 2.776 28 T HA 0.095 4.445 4.350 0.000 0.000 0.292 28 T C 0.603 175.454 174.700 0.250 0.000 0.921 28 T CA -0.034 62.186 62.100 0.199 0.000 1.038 28 T CB -0.271 68.742 68.868 0.241 0.000 0.910 28 T HN 0.602 nan 8.240 nan 0.000 0.536 29 F N 4.063 123.889 119.950 -0.207 0.000 2.085 29 F HA -0.247 4.279 4.527 -0.000 0.000 0.299 29 F C 2.571 178.497 175.800 0.210 0.000 1.096 29 F CA 2.324 60.258 58.000 -0.109 0.000 1.227 29 F CB -0.703 38.220 39.000 -0.129 0.000 0.983 29 F HN 0.601 nan 8.300 nan 0.000 0.482 30 T N -3.539 111.114 114.554 0.165 0.000 3.113 30 T HA -0.018 4.332 4.350 0.000 0.000 0.263 30 T C 1.848 176.623 174.700 0.127 0.000 1.143 30 T CA 0.989 63.136 62.100 0.080 0.000 1.090 30 T CB -0.418 68.523 68.868 0.123 0.000 0.922 30 T HN 0.203 nan 8.240 nan 0.000 0.521 31 S N 0.065 115.892 115.700 0.211 0.000 2.528 31 S HA 0.282 4.752 4.470 0.000 0.000 0.219 31 S C -0.574 173.934 174.600 -0.153 0.000 0.985 31 S CA -0.258 57.969 58.200 0.044 0.000 0.914 31 S CB -0.121 63.105 63.200 0.042 0.000 0.776 31 S HN 0.638 nan 8.310 nan 0.000 0.526 32 Y N -0.529 119.884 120.300 0.189 0.000 2.477 32 Y HA 0.412 4.962 4.550 0.000 0.000 0.347 32 Y C -0.497 175.584 175.900 0.302 0.000 0.981 32 Y CA -1.810 56.412 58.100 0.202 0.000 1.033 32 Y CB 0.554 39.093 38.460 0.131 0.000 1.245 32 Y HN 0.083 nan 8.280 nan 0.000 0.455 33 W N 3.113 124.604 121.300 0.319 0.000 2.148 33 W HA 0.305 4.965 4.660 -0.000 0.000 0.347 33 W C -0.090 176.542 176.519 0.189 0.000 1.288 33 W CA -1.062 56.371 57.345 0.146 0.000 1.252 33 W CB 0.259 29.807 29.460 0.148 0.000 1.156 33 W HN 0.333 nan 8.180 nan 0.000 0.580 34 M N 2.203 121.997 119.600 0.324 0.000 2.253 34 M HA 0.263 4.743 4.480 0.000 0.000 0.314 34 M C -1.082 175.322 176.300 0.173 0.000 1.019 34 M CA -0.410 55.017 55.300 0.212 0.000 0.932 34 M CB 0.876 33.530 32.600 0.091 0.000 1.606 34 M HN 0.312 nan 8.290 nan 0.000 0.430 35 H N 2.131 121.214 119.070 0.022 0.000 2.525 35 H HA 0.653 5.209 4.556 0.000 0.000 0.340 35 H C -1.579 173.617 175.328 -0.221 0.000 1.168 35 H CA 0.088 56.182 56.048 0.075 0.000 1.247 35 H CB 1.006 30.992 29.762 0.374 0.000 1.568 35 H HN 0.688 nan 8.280 nan 0.000 0.536 36 W N 0.878 122.152 121.300 -0.044 0.000 2.785 36 W HA 0.600 5.260 4.660 -0.000 0.000 0.333 36 W C -1.158 175.321 176.519 -0.067 0.000 1.062 36 W CA -0.499 56.809 57.345 -0.061 0.000 1.233 36 W CB 1.493 30.882 29.460 -0.119 0.000 1.413 36 W HN 0.219 nan 8.180 nan 0.000 0.489 37 V N 2.762 122.841 119.914 0.275 0.000 2.876 37 V HA 0.503 4.623 4.120 0.000 0.000 0.312 37 V C -0.666 175.634 176.094 0.342 0.000 1.085 37 V CA -1.584 60.875 62.300 0.265 0.000 0.945 37 V CB 2.100 34.095 31.823 0.288 0.000 1.017 37 V HN 0.400 nan 8.190 nan 0.000 0.428 38 K N 2.924 123.449 120.400 0.208 0.000 2.323 38 K HA 0.559 4.879 4.320 0.000 0.000 0.259 38 K C -0.939 175.712 176.600 0.085 0.000 0.947 38 K CA -0.533 55.783 56.287 0.047 0.000 0.819 38 K CB 1.706 34.230 32.500 0.038 0.000 1.109 38 K HN 0.774 nan 8.250 nan 0.000 0.429 39 Q N 4.768 124.588 119.800 0.032 0.000 2.341 39 Q HA 0.299 4.639 4.340 0.000 0.000 0.268 39 Q C -1.200 174.802 176.000 0.004 0.000 1.013 39 Q CA -0.717 55.145 55.803 0.100 0.000 0.798 39 Q CB 1.275 30.180 28.738 0.279 0.000 1.253 39 Q HN 0.550 nan 8.270 nan 0.000 0.457 40 R N 3.757 124.273 120.500 0.026 0.000 2.711 40 R HA 0.483 4.823 4.340 0.000 0.000 0.284 40 R C -2.512 173.807 176.300 0.033 0.000 0.968 40 R CA -2.095 54.015 56.100 0.018 0.000 0.924 40 R CB 1.547 31.865 30.300 0.030 0.000 1.162 40 R HN 0.494 nan 8.270 nan 0.000 0.465 41 P HA -0.051 nan 4.420 nan 0.000 0.261 41 P C 0.586 177.902 177.300 0.028 0.000 1.183 41 P CA 1.121 64.237 63.100 0.026 0.000 0.761 41 P CB 0.464 32.177 31.700 0.022 0.000 0.785 42 G N 3.414 112.229 108.800 0.026 0.000 2.212 42 G HA2 -0.291 3.669 3.960 0.000 0.000 0.266 42 G HA3 -0.291 3.669 3.960 0.000 0.000 0.266 42 G C 0.944 175.864 174.900 0.034 0.000 0.978 42 G CA -0.152 44.963 45.100 0.026 0.000 0.632 42 G HN 0.518 nan 8.290 nan 0.000 0.537 43 R N 0.605 121.131 120.500 0.043 0.000 2.546 43 R HA 0.439 4.779 4.340 0.000 0.000 0.320 43 R C 1.712 178.052 176.300 0.068 0.000 1.021 43 R CA 0.825 56.961 56.100 0.059 0.000 1.088 43 R CB -0.324 30.018 30.300 0.070 0.000 1.278 43 R HN 1.455 nan 8.270 nan 0.000 0.557 44 G N 1.552 110.383 108.800 0.052 0.000 2.583 44 G HA2 -0.329 3.631 3.960 0.000 0.000 0.292 44 G HA3 -0.329 3.631 3.960 0.000 0.000 0.292 44 G C -0.293 174.648 174.900 0.068 0.000 1.203 44 G CA -0.020 45.108 45.100 0.048 0.000 0.987 44 G HN 0.218 nan 8.290 nan 0.000 0.554 45 L N 0.430 121.705 121.223 0.085 0.000 2.334 45 L HA 0.749 5.089 4.340 0.000 0.000 0.273 45 L C 0.147 177.123 176.870 0.176 0.000 1.013 45 L CA -0.558 54.361 54.840 0.132 0.000 0.816 45 L CB 2.022 44.157 42.059 0.127 0.000 1.278 45 L HN 0.666 nan 8.230 nan 0.000 0.431 46 E N 1.112 121.436 120.200 0.208 0.000 2.241 46 E HA 0.139 4.490 4.350 0.000 0.000 0.263 46 E C -1.690 175.045 176.600 0.225 0.000 0.882 46 E CA -0.745 55.802 56.400 0.244 0.000 0.769 46 E CB 1.758 31.626 29.700 0.279 0.000 1.185 46 E HN 0.405 nan 8.360 nan 0.000 0.415 47 W N 5.909 127.268 121.300 0.099 0.000 2.308 47 W HA 0.103 4.763 4.660 -0.000 0.000 0.324 47 W C 0.132 176.580 176.519 -0.118 0.000 1.387 47 W CA 0.270 57.658 57.345 0.071 0.000 1.250 47 W CB 0.344 29.893 29.460 0.148 0.000 1.257 47 W HN 0.656 nan 8.180 nan 0.000 0.554 48 I N 4.120 124.244 120.570 -0.744 0.000 2.685 48 I HA 0.354 4.524 4.170 0.000 0.000 0.251 48 I C 1.424 176.884 176.117 -1.095 0.000 1.102 48 I CA 0.839 61.573 61.300 -0.944 0.000 1.442 48 I CB -0.369 37.241 38.000 -0.649 0.000 1.194 48 I HN 0.523 nan 8.210 nan 0.000 0.448 49 G N 0.723 108.588 108.800 -1.559 0.000 2.320 49 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 49 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 49 G C -1.678 172.637 174.900 -0.975 0.000 1.306 49 G CA -0.884 43.190 45.100 -1.709 0.000 0.836 49 G HN 0.244 nan 8.290 nan 0.000 0.517 50 R N -1.146 118.926 120.500 -0.713 0.000 2.795 50 R HA 0.870 5.210 4.340 0.000 0.000 0.275 50 R C -1.163 174.806 176.300 -0.551 0.000 0.981 50 R CA -0.929 54.778 56.100 -0.655 0.000 0.917 50 R CB 2.151 31.837 30.300 -1.023 0.000 1.202 50 R HN 0.735 nan 8.270 nan 0.000 0.469 51 I N 0.593 120.939 120.570 -0.374 0.000 2.846 51 I HA 0.399 4.570 4.170 0.000 0.000 0.307 51 I C -1.180 174.746 176.117 -0.319 0.000 1.053 51 I CA -1.006 60.111 61.300 -0.305 0.000 1.050 51 I CB 2.330 40.265 38.000 -0.109 0.000 1.239 51 I HN 0.778 nan 8.210 nan 0.000 0.439 52 D N 6.709 126.936 120.400 -0.289 0.000 2.414 52 D HA 0.367 5.007 4.640 0.000 0.000 0.232 52 D C -2.126 174.143 176.300 -0.051 0.000 1.070 52 D CA -2.217 51.695 54.000 -0.147 0.000 0.839 52 D CB 2.161 42.845 40.800 -0.194 0.000 1.079 52 D HN 0.171 nan 8.370 nan 0.000 0.521 53 P HA -0.046 nan 4.420 nan 0.000 0.228 53 P C -0.049 177.260 177.300 0.014 0.000 1.151 53 P CA 0.535 63.578 63.100 -0.094 0.000 0.770 53 P CB 0.164 31.557 31.700 -0.512 0.000 0.786 54 N N 0.116 118.835 118.700 0.032 0.000 2.645 54 N HA 0.370 5.110 4.740 0.000 0.000 0.233 54 N C 0.936 176.466 175.510 0.033 0.000 1.058 54 N CA 0.338 53.420 53.050 0.053 0.000 0.942 54 N CB -0.691 37.839 38.487 0.071 0.000 1.210 54 N HN 0.058 nan 8.380 nan 0.000 0.512 55 G N 1.607 110.426 108.800 0.032 0.000 2.201 55 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 55 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 55 G C 0.837 175.739 174.900 0.003 0.000 0.994 55 G CA 0.005 45.114 45.100 0.015 0.000 0.644 55 G HN 1.307 nan 8.290 nan 0.000 0.508 56 G N -0.313 108.489 108.800 0.004 0.000 2.180 56 G HA2 0.155 4.115 3.960 0.000 0.000 0.263 56 G HA3 0.155 4.115 3.960 0.000 0.000 0.263 56 G C 1.357 176.225 174.900 -0.054 0.000 0.989 56 G CA 1.160 46.257 45.100 -0.005 0.000 0.692 56 G HN 2.121 nan 8.290 nan 0.000 0.526 57 G N -0.079 108.666 108.800 -0.091 0.000 2.441 57 G HA2 0.606 4.567 3.960 0.000 0.000 0.243 57 G HA3 0.606 4.567 3.960 0.000 0.000 0.243 57 G C 0.435 175.199 174.900 -0.226 0.000 1.281 57 G CA 1.057 46.078 45.100 -0.133 0.000 0.854 57 G HN 1.371 nan 8.290 nan 0.000 0.560 58 T N -0.810 113.616 114.554 -0.212 0.000 2.930 58 T HA 0.767 5.117 4.350 0.000 0.000 0.290 58 T C -0.672 173.828 174.700 -0.333 0.000 1.052 58 T CA -1.083 60.812 62.100 -0.343 0.000 1.017 58 T CB 2.599 71.273 68.868 -0.324 0.000 1.137 58 T HN 0.401 nan 8.240 nan 0.000 0.511 59 K N 1.188 121.299 120.400 -0.483 0.000 2.553 59 K HA 0.391 4.712 4.320 0.000 0.000 0.250 59 K C -1.887 174.493 176.600 -0.367 0.000 0.953 59 K CA -0.562 55.584 56.287 -0.235 0.000 0.800 59 K CB 2.354 34.793 32.500 -0.101 0.000 1.243 59 K HN 0.717 nan 8.250 nan 0.000 0.435 60 Y N 0.512 120.798 120.300 -0.023 0.000 2.485 60 Y HA 0.216 4.766 4.550 -0.000 0.000 0.345 60 Y C 0.632 176.589 175.900 0.096 0.000 0.998 60 Y CA -0.944 57.067 58.100 -0.149 0.000 1.059 60 Y CB 1.406 39.809 38.460 -0.096 0.000 1.234 60 Y HN 0.515 nan 8.280 nan 0.000 0.461 61 N N 1.335 120.150 118.700 0.192 0.000 2.411 61 N HA -0.078 4.662 4.740 0.000 0.000 0.261 61 N C 0.884 176.598 175.510 0.341 0.000 1.248 61 N CA 0.350 53.657 53.050 0.429 0.000 0.885 61 N CB 1.132 39.904 38.487 0.476 0.000 1.062 61 N HN 0.745 nan 8.380 nan 0.000 0.471 62 L N 4.504 125.885 121.223 0.263 0.000 2.043 62 L HA -0.121 4.219 4.340 0.000 0.000 0.212 62 L C 2.536 179.464 176.870 0.097 0.000 1.075 62 L CA 2.086 57.018 54.840 0.152 0.000 0.752 62 L CB -1.154 40.974 42.059 0.114 0.000 0.891 62 L HN 0.812 nan 8.230 nan 0.000 0.432 63 K N -1.968 118.499 120.400 0.111 0.000 2.360 63 K HA -0.163 4.157 4.320 0.000 0.000 0.201 63 K C 1.264 177.707 176.600 -0.261 0.000 1.046 63 K CA 1.670 57.915 56.287 -0.070 0.000 0.945 63 K CB -0.165 32.279 32.500 -0.093 0.000 0.750 63 K HN 0.599 nan 8.250 nan 0.000 0.464 64 F N 0.642 120.602 119.950 0.017 0.000 2.668 64 F HA 0.176 4.702 4.527 -0.000 0.000 0.301 64 F C 1.401 177.118 175.800 -0.138 0.000 1.106 64 F CA -0.469 57.513 58.000 -0.029 0.000 1.289 64 F CB 0.626 39.630 39.000 0.006 0.000 1.006 64 F HN -0.041 nan 8.300 nan 0.000 0.535 65 K N -1.128 119.248 120.400 -0.041 0.000 2.155 65 K HA 0.004 4.324 4.320 0.000 0.000 0.203 65 K C 1.551 177.998 176.600 -0.255 0.000 1.052 65 K CA 1.391 57.522 56.287 -0.259 0.000 0.948 65 K CB -0.385 32.015 32.500 -0.168 0.000 0.728 65 K HN -0.006 nan 8.250 nan 0.000 0.448 66 S N 0.362 115.969 115.700 -0.154 0.000 2.603 66 S HA 0.045 4.515 4.470 0.000 0.000 0.220 66 S C 1.361 175.888 174.600 -0.121 0.000 0.967 66 S CA 0.610 58.729 58.200 -0.135 0.000 0.920 66 S CB 0.129 63.267 63.200 -0.103 0.000 0.773 66 S HN 0.312 nan 8.310 nan 0.000 0.529 67 K N 1.452 121.789 120.400 -0.106 0.000 2.344 67 K HA 0.431 4.751 4.320 0.000 0.000 0.200 67 K C 0.264 176.827 176.600 -0.061 0.000 1.132 67 K CA 0.505 56.760 56.287 -0.054 0.000 0.935 67 K CB 0.232 32.738 32.500 0.010 0.000 1.089 67 K HN 0.109 nan 8.250 nan 0.000 0.496 68 A N 0.111 122.883 122.820 -0.079 0.000 2.337 68 A HA 0.677 4.997 4.320 0.000 0.000 0.329 68 A C -1.099 176.394 177.584 -0.151 0.000 1.146 68 A CA -0.535 51.446 52.037 -0.095 0.000 0.800 68 A CB 1.378 20.379 19.000 0.003 0.000 1.220 68 A HN 0.149 nan 8.150 nan 0.000 0.472 69 T N 3.068 117.558 114.554 -0.107 0.000 2.930 69 T HA 0.462 4.812 4.350 0.000 0.000 0.313 69 T C -0.601 174.077 174.700 -0.037 0.000 1.019 69 T CA -0.122 61.949 62.100 -0.048 0.000 1.004 69 T CB 0.237 69.051 68.868 -0.091 0.000 0.987 69 T HN 0.470 nan 8.240 nan 0.000 0.456 70 L N 4.144 125.411 121.223 0.074 0.000 2.289 70 L HA 0.723 5.063 4.340 0.000 0.000 0.285 70 L C 0.803 177.697 176.870 0.041 0.000 1.049 70 L CA -0.600 54.223 54.840 -0.028 0.000 0.804 70 L CB 1.115 43.115 42.059 -0.098 0.000 1.195 70 L HN 0.720 nan 8.230 nan 0.000 0.428 71 T N -0.003 114.608 114.554 0.095 0.000 2.841 71 T HA 0.795 5.145 4.350 0.000 0.000 0.296 71 T C -0.514 174.346 174.700 0.266 0.000 1.166 71 T CA -0.775 61.415 62.100 0.151 0.000 1.007 71 T CB 2.072 71.018 68.868 0.130 0.000 1.253 71 T HN 0.410 nan 8.240 nan 0.000 0.511 72 V N -1.762 118.315 119.914 0.272 0.000 3.040 72 V HA 0.871 4.991 4.120 0.000 0.000 0.312 72 V C -1.652 174.640 176.094 0.330 0.000 1.115 72 V CA -0.999 61.517 62.300 0.360 0.000 0.998 72 V CB 1.886 33.964 31.823 0.424 0.000 1.042 72 V HN 1.074 nan 8.190 nan 0.000 0.433 73 D N 0.918 121.500 120.400 0.303 0.000 2.462 73 D HA 0.438 5.078 4.640 0.000 0.000 0.245 73 D C 0.701 177.048 176.300 0.078 0.000 1.122 73 D CA -0.438 53.679 54.000 0.196 0.000 0.864 73 D CB 1.996 42.937 40.800 0.235 0.000 1.098 73 D HN 0.618 nan 8.370 nan 0.000 0.541 74 K N 2.863 123.351 120.400 0.146 0.000 2.026 74 K HA -0.066 4.254 4.320 0.000 0.000 0.208 74 K C -0.886 175.708 176.600 -0.010 0.000 1.048 74 K CA 1.316 57.688 56.287 0.143 0.000 0.929 74 K CB -0.495 32.113 32.500 0.179 0.000 0.713 74 K HN 0.393 nan 8.250 nan 0.000 0.439 75 P HA -0.165 nan 4.420 nan 0.000 0.215 75 P C 1.069 178.319 177.300 -0.083 0.000 1.153 75 P CA 1.555 64.639 63.100 -0.027 0.000 0.853 75 P CB 0.059 31.759 31.700 -0.001 0.000 0.788 76 S N -2.986 112.647 115.700 -0.111 0.000 2.577 76 S HA 0.161 4.631 4.470 0.000 0.000 0.219 76 S C 0.832 175.231 174.600 -0.334 0.000 0.962 76 S CA 0.100 58.209 58.200 -0.151 0.000 0.921 76 S CB -0.907 62.255 63.200 -0.064 0.000 0.789 76 S HN -0.047 nan 8.310 nan 0.000 0.497 77 S N 0.938 116.296 115.700 -0.571 0.000 3.533 77 S HA -0.131 4.339 4.470 0.000 0.000 0.347 77 S C -0.020 173.746 174.600 -1.390 0.000 1.101 77 S CA 1.121 58.535 58.200 -1.310 0.000 1.009 77 S CB -1.986 60.750 63.200 -0.772 0.000 0.916 77 S HN 0.810 nan 8.310 nan 0.000 0.496 78 T N 1.742 115.806 114.554 -0.817 0.000 2.770 78 T HA 0.668 5.018 4.350 0.000 0.000 0.283 78 T C 0.111 174.632 174.700 -0.298 0.000 0.988 78 T CA 0.132 61.941 62.100 -0.485 0.000 0.957 78 T CB 1.694 70.292 68.868 -0.449 0.000 0.930 78 T HN 0.476 nan 8.240 nan 0.000 0.443 79 A N 3.424 126.228 122.820 -0.027 0.000 2.310 79 A HA 0.758 5.079 4.320 0.000 0.000 0.299 79 A C -1.225 176.344 177.584 -0.025 0.000 1.147 79 A CA -0.494 51.649 52.037 0.176 0.000 0.818 79 A CB 0.289 19.546 19.000 0.428 0.000 1.096 79 A HN 0.801 nan 8.150 nan 0.000 0.495 80 Y N 0.309 120.778 120.300 0.280 0.000 2.485 80 Y HA 0.639 5.189 4.550 0.000 0.000 0.345 80 Y C 0.100 175.817 175.900 -0.304 0.000 0.998 80 Y CA -0.695 57.437 58.100 0.053 0.000 1.059 80 Y CB 2.261 40.718 38.460 -0.006 0.000 1.234 80 Y HN 0.688 nan 8.280 nan 0.000 0.461 81 M N 3.380 122.636 119.600 -0.573 0.000 2.151 81 M HA 0.362 4.842 4.480 0.000 0.000 0.290 81 M C -1.465 174.546 176.300 -0.481 0.000 0.965 81 M CA -0.564 54.238 55.300 -0.830 0.000 0.930 81 M CB 1.407 32.971 32.600 -1.727 0.000 1.560 81 M HN 0.820 nan 8.290 nan 0.000 0.438 82 Q N 4.682 124.301 119.800 -0.301 0.000 2.243 82 Q HA 0.617 4.957 4.340 0.000 0.000 0.252 82 Q C -1.917 173.942 176.000 -0.235 0.000 0.909 82 Q CA -0.518 55.151 55.803 -0.224 0.000 0.922 82 Q CB 1.202 29.847 28.738 -0.154 0.000 1.215 82 Q HN 0.833 nan 8.270 nan 0.000 0.427 83 L N 2.778 123.870 121.223 -0.219 0.000 2.334 83 L HA 0.620 4.960 4.340 0.000 0.000 0.276 83 L C -0.305 176.497 176.870 -0.112 0.000 1.014 83 L CA -0.667 54.071 54.840 -0.171 0.000 0.815 83 L CB 1.990 43.925 42.059 -0.206 0.000 1.268 83 L HN 0.802 nan 8.230 nan 0.000 0.428 84 S N -0.532 115.117 115.700 -0.084 0.000 2.667 84 S HA 0.585 5.055 4.470 0.000 0.000 0.292 84 S C -0.110 174.460 174.600 -0.050 0.000 1.126 84 S CA -0.531 57.628 58.200 -0.068 0.000 0.881 84 S CB 1.821 64.977 63.200 -0.075 0.000 1.132 84 S HN 0.596 nan 8.310 nan 0.000 0.492 85 S N 0.068 115.742 115.700 -0.043 0.000 3.631 85 S HA -0.127 4.343 4.470 0.000 0.000 0.366 85 S C 0.108 174.693 174.600 -0.024 0.000 0.993 85 S CA 0.355 58.534 58.200 -0.035 0.000 1.167 85 S CB -2.118 61.058 63.200 -0.041 0.000 0.909 85 S HN 0.677 nan 8.310 nan 0.000 0.478 86 L N 1.464 122.677 121.223 -0.017 0.000 2.456 86 L HA 0.367 4.707 4.340 0.000 0.000 0.272 86 L C 1.235 178.108 176.870 0.005 0.000 1.189 86 L CA 0.569 55.408 54.840 -0.001 0.000 0.846 86 L CB 0.509 42.569 42.059 0.003 0.000 1.111 86 L HN 0.592 nan 8.230 nan 0.000 0.475 87 T N -2.596 111.968 114.554 0.017 0.000 2.742 87 T HA 0.224 4.574 4.350 0.000 0.000 0.282 87 T C 0.937 175.657 174.700 0.033 0.000 1.025 87 T CA -0.070 62.041 62.100 0.017 0.000 1.020 87 T CB 1.327 70.199 68.868 0.007 0.000 1.317 87 T HN 0.527 nan 8.240 nan 0.000 0.538 88 S N -0.257 115.459 115.700 0.028 0.000 2.419 88 S HA -0.109 4.361 4.470 0.000 0.000 0.233 88 S C 1.454 176.082 174.600 0.046 0.000 1.016 88 S CA 0.889 59.110 58.200 0.035 0.000 0.974 88 S CB -0.775 62.441 63.200 0.025 0.000 0.786 88 S HN 0.670 nan 8.310 nan 0.000 0.492 89 E N 1.391 121.616 120.200 0.042 0.000 2.333 89 E HA -0.095 4.255 4.350 0.000 0.000 0.198 89 E C 0.900 177.558 176.600 0.097 0.000 1.007 89 E CA 0.888 57.319 56.400 0.051 0.000 0.845 89 E CB -0.280 29.435 29.700 0.025 0.000 0.766 89 E HN 0.685 nan 8.360 nan 0.000 0.507 90 D N 0.280 120.752 120.400 0.119 0.000 2.348 90 D HA 0.003 4.643 4.640 0.000 0.000 0.211 90 D C 0.160 176.603 176.300 0.239 0.000 0.998 90 D CA 0.204 54.333 54.000 0.216 0.000 0.873 90 D CB 0.162 41.066 40.800 0.173 0.000 0.925 90 D HN -0.130 nan 8.370 nan 0.000 0.524 91 S N 0.810 116.591 115.700 0.135 0.000 2.509 91 S HA 0.429 4.899 4.470 0.000 0.000 0.287 91 S C 0.300 174.924 174.600 0.040 0.000 1.248 91 S CA -0.216 58.045 58.200 0.102 0.000 1.089 91 S CB 0.723 63.961 63.200 0.063 0.000 0.900 91 S HN 0.346 nan 8.310 nan 0.000 0.496 92 A N 3.302 126.112 122.820 -0.017 0.000 2.483 92 A HA 0.619 4.939 4.320 0.000 0.000 0.294 92 A C -1.351 176.078 177.584 -0.259 0.000 1.077 92 A CA -0.771 51.147 52.037 -0.199 0.000 0.633 92 A CB 0.642 19.394 19.000 -0.413 0.000 1.318 92 A HN 0.502 nan 8.150 nan 0.000 0.455 93 V N 0.915 120.660 119.914 -0.281 0.000 2.407 93 V HA 0.491 4.611 4.120 0.000 0.000 0.278 93 V C -1.162 174.657 176.094 -0.458 0.000 1.037 93 V CA -0.122 62.010 62.300 -0.281 0.000 0.900 93 V CB 0.540 32.239 31.823 -0.206 0.000 0.983 93 V HN 0.644 nan 8.190 nan 0.000 0.459 94 Y N 4.005 124.200 120.300 -0.176 0.000 2.341 94 Y HA 0.639 5.189 4.550 0.001 0.000 0.337 94 Y C -0.395 175.400 175.900 -0.175 0.000 1.014 94 Y CA -0.602 57.485 58.100 -0.022 0.000 1.111 94 Y CB 1.455 40.010 38.460 0.159 0.000 1.194 94 Y HN 0.536 nan 8.280 nan 0.000 0.462 95 Y N 1.579 122.072 120.300 0.320 0.000 2.429 95 Y HA 0.523 5.073 4.550 -0.000 0.000 0.342 95 Y C 0.100 175.869 175.900 -0.218 0.000 1.004 95 Y CA -1.443 56.731 58.100 0.123 0.000 1.075 95 Y CB 1.301 39.917 38.460 0.260 0.000 1.214 95 Y HN 0.720 nan 8.280 nan 0.000 0.455 96 c N 0.873 119.217 118.600 -0.428 0.000 2.370 96 c HA 0.989 5.559 4.570 0.000 0.000 0.354 96 c C -0.003 173.765 174.090 -0.536 0.000 1.218 96 c CA -0.717 55.085 56.329 -0.878 0.000 2.154 96 c CB -0.034 41.747 42.510 -1.215 0.000 2.391 96 c HN 1.005 nan 8.230 nan 0.000 0.540 97 A N 3.568 126.045 122.820 -0.571 0.000 2.429 97 A HA 0.760 5.080 4.320 0.000 0.000 0.289 97 A C -0.298 177.201 177.584 -0.141 0.000 1.043 97 A CA -0.744 50.896 52.037 -0.662 0.000 0.722 97 A CB 0.823 18.730 19.000 -1.822 0.000 1.243 97 A HN 1.155 nan 8.150 nan 0.000 0.415 98 R N 1.986 122.484 120.500 -0.004 0.000 2.528 98 R HA 0.819 5.159 4.340 0.000 0.000 0.271 98 R C -0.193 176.239 176.300 0.220 0.000 1.056 98 R CA -0.465 55.722 56.100 0.145 0.000 1.117 98 R CB 0.984 31.305 30.300 0.036 0.000 1.085 98 R HN 0.735 nan 8.270 nan 0.000 0.530 99 M N 2.738 122.499 119.600 0.268 0.000 2.446 99 M HA 0.339 4.819 4.480 0.000 0.000 0.294 99 M C -1.872 174.532 176.300 0.174 0.000 1.158 99 M CA -0.799 54.575 55.300 0.124 0.000 0.899 99 M CB 2.165 34.723 32.600 -0.070 0.000 1.687 99 M HN 0.815 nan 8.290 nan 0.000 0.455 100 W N 6.030 127.113 121.300 -0.361 0.000 2.417 100 W HA 0.315 4.975 4.660 0.000 0.000 0.317 100 W C -1.511 174.602 176.519 -0.677 0.000 1.121 100 W CA -0.307 56.676 57.345 -0.603 0.000 1.208 100 W CB 0.834 29.742 29.460 -0.919 0.000 1.253 100 W HN 0.891 nan 8.180 nan 0.000 0.533 101 Y N 2.999 122.604 120.300 -1.159 0.000 2.563 101 Y HA 0.339 4.889 4.550 -0.000 0.000 0.250 101 Y C -0.707 174.543 175.900 -1.083 0.000 1.126 101 Y CA -1.015 56.391 58.100 -1.157 0.000 1.231 101 Y CB -1.082 36.435 38.460 -1.571 0.000 1.288 101 Y HN 0.186 nan 8.280 nan 0.000 0.537 102 Y N 2.591 122.051 120.300 -1.399 0.000 2.587 102 Y HA 0.405 4.955 4.550 -0.000 0.000 0.344 102 Y C 1.611 177.321 175.900 -0.316 0.000 1.061 102 Y CA 1.071 58.716 58.100 -0.757 0.000 1.370 102 Y CB 0.846 38.901 38.460 -0.675 0.000 1.163 102 Y HN 0.542 nan 8.280 nan 0.000 0.527 103 G N 2.211 110.899 108.800 -0.187 0.000 2.196 103 G HA2 -0.323 3.637 3.960 0.000 0.000 0.268 103 G HA3 -0.323 3.637 3.960 0.000 0.000 0.268 103 G C 0.268 175.096 174.900 -0.120 0.000 0.975 103 G CA 0.707 45.757 45.100 -0.085 0.000 0.648 103 G HN 0.867 nan 8.290 nan 0.000 0.538 104 T N -1.675 112.707 114.554 -0.286 0.000 2.770 104 T HA 0.530 4.881 4.350 0.000 0.000 0.323 104 T C -2.163 172.262 174.700 -0.458 0.000 1.683 104 T CA -0.495 61.479 62.100 -0.210 0.000 1.024 104 T CB 0.888 69.810 68.868 0.090 0.000 1.557 104 T HN 0.655 nan 8.240 nan 0.000 0.494 105 Y N 3.107 123.432 120.300 0.042 0.000 2.332 105 Y HA 0.649 5.199 4.550 -0.000 0.000 0.326 105 Y C -0.565 175.317 175.900 -0.029 0.000 0.978 105 Y CA -0.927 57.129 58.100 -0.072 0.000 1.205 105 Y CB 1.234 39.652 38.460 -0.070 0.000 1.131 105 Y HN 0.664 nan 8.280 nan 0.000 0.462 106 Y N 0.150 120.496 120.300 0.076 0.000 2.492 106 Y HA 0.783 5.333 4.550 0.000 0.000 0.346 106 Y C -1.487 174.393 175.900 -0.034 0.000 0.997 106 Y CA -2.870 55.238 58.100 0.014 0.000 1.025 106 Y CB 0.744 39.242 38.460 0.064 0.000 1.263 106 Y HN 0.323 nan 8.280 nan 0.000 0.454 107 F N 2.533 122.690 119.950 0.345 0.000 2.406 107 F HA 0.318 4.846 4.527 0.001 0.000 0.327 107 F C 0.620 176.674 175.800 0.423 0.000 1.153 107 F CA 0.351 58.527 58.000 0.294 0.000 1.218 107 F CB 0.900 40.105 39.000 0.342 0.000 1.215 107 F HN 0.770 nan 8.300 nan 0.000 0.570 108 D N -0.838 119.877 120.400 0.526 0.000 3.000 108 D HA 0.076 4.716 4.640 0.000 0.000 0.190 108 D C -0.784 175.646 176.300 0.218 0.000 1.503 108 D CA -0.017 54.160 54.000 0.294 0.000 1.496 108 D CB -0.629 40.305 40.800 0.223 0.000 1.163 108 D HN 0.317 nan 8.370 nan 0.000 0.231 109 Y N -0.293 120.122 120.300 0.193 0.000 2.319 109 Y HA 0.409 4.960 4.550 0.000 0.000 0.328 109 Y C -0.276 175.759 175.900 0.225 0.000 1.133 109 Y CA -0.447 57.759 58.100 0.176 0.000 1.265 109 Y CB 0.725 39.201 38.460 0.027 0.000 1.218 109 Y HN 0.062 nan 8.280 nan 0.000 0.508 110 W N 1.037 122.405 121.300 0.112 0.000 2.761 110 W HA 0.621 5.282 4.660 0.001 0.000 0.340 110 W C 0.286 176.866 176.519 0.101 0.000 1.072 110 W CA -1.265 56.115 57.345 0.058 0.000 1.215 110 W CB 1.396 30.822 29.460 -0.057 0.000 1.420 110 W HN 0.653 nan 8.180 nan 0.000 0.519 111 G N 1.328 110.303 108.800 0.292 0.000 2.599 111 G HA2 0.184 4.144 3.960 0.000 0.000 0.264 111 G HA3 0.184 4.144 3.960 0.000 0.000 0.264 111 G C 0.746 175.853 174.900 0.345 0.000 1.200 111 G CA -0.320 44.923 45.100 0.239 0.000 0.896 111 G HN 0.538 nan 8.290 nan 0.000 0.536 112 Q N -0.077 119.870 119.800 0.244 0.000 2.224 112 Q HA 0.199 4.539 4.340 0.000 0.000 0.203 112 Q C 0.865 177.031 176.000 0.276 0.000 0.970 112 Q CA 1.391 57.339 55.803 0.241 0.000 0.865 112 Q CB -0.335 28.491 28.738 0.146 0.000 0.922 112 Q HN 1.832 nan 8.270 nan 0.000 0.445 113 G N -0.278 108.602 108.800 0.133 0.000 2.617 113 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 113 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 113 G C -1.039 173.804 174.900 -0.096 0.000 1.214 113 G CA -0.301 44.658 45.100 -0.235 0.000 0.796 113 G HN 0.211 nan 8.290 nan 0.000 0.654 114 T N 1.382 115.878 114.554 -0.097 0.000 2.881 114 T HA 0.692 5.042 4.350 0.000 0.000 0.290 114 T C 0.091 174.815 174.700 0.041 0.000 1.000 114 T CA -0.217 61.902 62.100 0.031 0.000 0.978 114 T CB 1.760 70.703 68.868 0.126 0.000 0.997 114 T HN 0.749 nan 8.240 nan 0.000 0.443 115 T N 3.562 118.142 114.554 0.044 0.000 2.806 115 T HA 0.541 4.891 4.350 0.000 0.000 0.290 115 T C -0.559 174.201 174.700 0.100 0.000 0.966 115 T CA -0.472 61.659 62.100 0.051 0.000 1.060 115 T CB 0.604 69.489 68.868 0.028 0.000 0.927 115 T HN 0.296 nan 8.240 nan 0.000 0.485 116 L N 3.848 125.159 121.223 0.147 0.000 2.322 116 L HA 0.600 4.940 4.340 0.000 0.000 0.281 116 L C -0.372 176.564 176.870 0.110 0.000 1.014 116 L CA -0.006 54.926 54.840 0.153 0.000 0.815 116 L CB 1.801 44.015 42.059 0.258 0.000 1.247 116 L HN 0.575 nan 8.230 nan 0.000 0.421 117 T N 4.402 119.002 114.554 0.076 0.000 2.815 117 T HA 0.439 4.789 4.350 0.000 0.000 0.289 117 T C -0.650 174.081 174.700 0.052 0.000 1.000 117 T CA -0.383 61.752 62.100 0.058 0.000 0.958 117 T CB 1.302 70.195 68.868 0.042 0.000 0.944 117 T HN 0.295 nan 8.240 nan 0.000 0.442 118 V N 3.653 123.599 119.914 0.052 0.000 2.353 118 V HA 0.534 4.654 4.120 0.000 0.000 0.264 118 V C 0.341 176.453 176.094 0.029 0.000 1.049 118 V CA -0.244 62.080 62.300 0.040 0.000 0.896 118 V CB 0.837 32.687 31.823 0.044 0.000 1.025 118 V HN 0.892 nan 8.190 nan 0.000 0.475 119 S N 3.880 119.594 115.700 0.023 0.000 2.557 119 S HA 0.530 5.000 4.470 0.000 0.000 0.291 119 S C -0.140 174.468 174.600 0.013 0.000 1.116 119 S CA -0.506 57.705 58.200 0.018 0.000 0.992 119 S CB 1.677 64.888 63.200 0.019 0.000 1.028 119 S HN 0.659 nan 8.310 nan 0.000 0.484 120 S N 3.011 118.717 115.700 0.010 0.000 2.564 120 S HA 0.447 4.917 4.470 0.000 0.000 0.278 120 S C 0.325 174.929 174.600 0.007 0.000 1.333 120 S CA -0.344 57.860 58.200 0.007 0.000 1.048 120 S CB 0.919 64.123 63.200 0.006 0.000 0.900 120 S HN 0.959 nan 8.310 nan 0.000 0.505 121 A N 2.840 125.663 122.820 0.005 0.000 2.539 121 A HA 0.587 4.907 4.320 0.000 0.000 0.306 121 A C 0.914 178.500 177.584 0.004 0.000 1.392 121 A CA -0.480 51.559 52.037 0.004 0.000 1.060 121 A CB -0.955 18.047 19.000 0.003 0.000 1.134 121 A HN 1.079 nan 8.150 nan 0.000 0.542 122 A N 0.000 122.823 122.820 0.004 0.000 2.254 122 A HA 0.000 4.320 4.320 0.000 0.000 0.244 122 A CA 0.000 52.039 52.037 0.004 0.000 0.836 122 A CB 0.000 19.003 19.000 0.005 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486